#------------------------------------------------------------------------------
#$Date: 2016-02-20 17:35:30 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/22/2212227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212227
loop_
_publ_author_name
'Wu, Wen-Yuan '
'Zhai, Li-Xin'
_publ_section_title
;
 Poly[diaqua-μ-oxalato-copper(II) monohydrate]
;
_journal_coeditor_code           HK2180
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m429
_journal_page_last               m430
_journal_paper_doi               10.1107/S1600536806055437
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 O4) (H2 O)2] , H2 O'
_chemical_formula_moiety         'C2 H4 Cu O6 , H2 O'
_chemical_formula_sum            'C2 H6 Cu O7'
_chemical_formula_weight         205.61
_chemical_name_common            'copper oxalate trihydrate'
_chemical_name_systematic
;
Poly[diaqua-μ-oxalato-copper(II) monohydrate]
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.760(2)
_cell_length_b                   6.6015(16)
_cell_length_c                   10.500(3)
_cell_measurement_reflns_used    812
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.09
_cell_volume                     676.5(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1731
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.620
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.620
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0298P)²+5.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1835
_reflns_number_gt                514
_reflns_number_total             590
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hk2180.cif
_cod_data_source_block           I
_cod_database_code               2212227
_cod_database_fobs_code          2212227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Cu Cu1 0.2500 0.5000 0.14098(15) 0.0292(6) Uani d S 1
C C1 -0.0185(3) 0.3935(6) 0.0290(4) 0.0192(17) Uani d . 1
O O1 0.0679(6) 0.3185(9) 0.1019(5) 0.0191(14) Uani d . 1
O O2 0.1318(5) 0.6785(8) 0.0017(5) 0.0138(13) Uani d . 1
O O3 0.1864(6) 0.7005(9) 0.2926(5) 0.0225(14) Uani d . 1
O O4 0.0000 -0.0102(13) 0.2500 0.0175(18) Uani d S 1
H H3B 0.1584 0.8266 0.2572 0.026 Uiso d R 1
H H3A 0.2622 0.7209 0.3497 0.026 Uiso d R 1
H H4A 0.0302 0.0734 0.1806 0.026 Uiso d R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0267(10) 0.0344(11) 0.0265(10) 0.0005(8) 0.000 0.000
C1 0.022(4) 0.019(4) 0.016(3) 0.001(3) -0.010(3) 0.000(3)
O1 0.015(3) 0.018(3) 0.025(3) -0.003(3) -0.007(3) 0.012(3)
O2 0.012(3) 0.017(3) 0.012(3) -0.004(2) -0.002(2) 0.004(2)
O3 0.027(3) 0.023(3) 0.017(3) 0.015(3) -0.005(3) -0.005(3)
O4 0.023(4) 0.010(4) 0.019(4) 0.000 0.004(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Cu1 O3 . 2_565 85.1(3) ?
O3 Cu1 O1 . . 103.9(2) yes
O3 Cu1 O1 2_565 . 92.1(2) ?
O3 Cu1 O1 . 2_565 92.1(2) ?
O3 Cu1 O1 2_565 2_565 103.9(2) ?
O1 Cu1 O1 . 2_565 158.3(3) ?
O3 Cu1 O2 . 2_565 165.1(2) ?
O3 Cu1 O2 2_565 2_565 90.6(2) ?
O1 Cu1 O2 . 2_565 90.5(2) ?
O1 Cu1 O2 2_565 2_565 75.1(2) ?
O3 Cu1 O2 . . 90.6(2) yes
O3 Cu1 O2 2_565 . 165.1(2) ?
O1 Cu1 O2 . . 75.1(2) yes
O1 Cu1 O2 2_565 . 90.5(2) ?
O2 Cu1 O2 2_565 . 96.9(3) ?
O1 C1 O2 . 5_565 127.6(7) ?
O1 C1 C1 . 5_565 116.0(8) ?
O2 C1 C1 5_565 5_565 116.3(8) ?
C1 O1 Cu1 . . 116.7(5) yes
C1 O2 Cu1 5_565 . 115.6(5) ?
Cu1 O3 H3B . . 109.2 ?
Cu1 O3 H3A . . 108.9 ?
H3B O3 H3A . . 110.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O3 . 2.162(6) yes
Cu1 O3 2_565 2.162(6) ?
Cu1 O1 . 2.182(5) yes
Cu1 O1 2_565 2.182(5) ?
Cu1 O2 2_565 2.204(5) ?
Cu1 O2 . 2.204(5) yes
C1 O1 . 1.242(8) yes
C1 O2 5_565 1.246(8) yes
C1 C1 5_565 1.574(6) yes
O3 H3B . 0.9600 ?
O3 H3A . 0.9600 ?
O4 H4A . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3B O4 1_565 0.96 1.89 2.675(8) 138.6 yes
O3 H3A O2 8_656 0.96 1.92 2.827(8) 155.6 yes
O4 H4A O1 . 0.96 1.85 2.751(9) 154.2 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 C1 O1 Cu1 5_565 . -176.4(6)
C1 C1 O1 Cu1 5_565 . 2.1(10)
O3 Cu1 O1 C1 . . 83.8(6)
O3 Cu1 O1 C1 2_565 . 169.3(6)
O1 Cu1 O1 C1 2_565 . -52.7(5)
O2 Cu1 O1 C1 2_565 . -100.1(6)
O2 Cu1 O1 C1 . . -3.1(5)
O3 Cu1 O2 C1 . 5_565 -100.5(5)
O3 Cu1 O2 C1 2_565 5_565 -27.4(11)
O1 Cu1 O2 C1 . 5_565 3.8(5)
O1 Cu1 O2 C1 2_565 5_565 167.4(5)
O2 Cu1 O2 C1 2_565 5_565 92.4(5)
